#METABOLOMICS WORKBENCH mmousa2_20240806_232336 DATATRACK_ID:5085 STUDY_ID:ST004249 ANALYSIS_ID:AN007072 PROJECT_ID:PR002416
VERSION             	1
CREATED_ON             	October 3, 2025, 8:52 am
#PROJECT
PR:PROJECT_TITLE                 	Evaluation of FASP protocol for a mass spectrometry-based multiomics analysis of 
PR:PROJECT_TITLE                 	urine sample
PR:PROJECT_SUMMARY               	Integrative multi-omics analysis of biological specimens such as tissues and
PR:PROJECT_SUMMARY               	biofluids (e.g., plasma and urine) is a powerful approach for gaining
PR:PROJECT_SUMMARY               	comprehensive understanding of the complex biological systems as well as in the
PR:PROJECT_SUMMARY               	identification of disease biomarkers. The great majority of omics datasets
PR:PROJECT_SUMMARY               	collected thus far resulted from a single omic (e.g. proteomics, metabolomics,
PR:PROJECT_SUMMARY               	lipidomics and others) study, which represents a challenge for any subsequent
PR:PROJECT_SUMMARY               	multiomics integration analysis. Filter Aided Sample Preparation (FASP) is a
PR:PROJECT_SUMMARY               	rapid and well-established technique for facilitating bottom-up proteomics
PR:PROJECT_SUMMARY               	preparation. However, FASP has only been employed in proteomics analysis and its
PR:PROJECT_SUMMARY               	utility for simultaneously isolating other biomolecules remains largely
PR:PROJECT_SUMMARY               	unexplored. This study assesses the performance of FASP as a convenient protocol
PR:PROJECT_SUMMARY               	to isolate protein and metabolite fraction from the same urine sample. Here FASP
PR:PROJECT_SUMMARY               	based LC-MS/MS analysis resulted in the identification of 3163 non-redundant
PR:PROJECT_SUMMARY               	peptides, 957 of which were unique protein groups. In parallel, LC-Qtof-MS and
PR:PROJECT_SUMMARY               	GC-MS/MS analysis of metabolites fraction obtained from urine solvent based
PR:PROJECT_SUMMARY               	extraction, FASP filtrate, FASP residue (concentrated protein) detected 145
PR:PROJECT_SUMMARY               	metabolites by LC-MS and 139 metabolites by GC-MS. Our study demonstrates that
PR:PROJECT_SUMMARY               	the outcomes from FASP filtrate are comparable to those from solid phase
PR:PROJECT_SUMMARY               	extraction or FASP residue, in terms of both qualitative and quantitative
PR:PROJECT_SUMMARY               	analysis. Arguing that the proposed multiomics- FASP protocol should be
PR:PROJECT_SUMMARY               	considered for a multiomics single-step sample preparation analysis.
PR:INSTITUTE                     	Nova University of Lisbon
PR:DEPARTMENT                    	Department of Chemistry
PR:LABORATORY                    	LAQV-REQUIMTE
PR:LAST_NAME                     	Mousa
PR:FIRST_NAME                    	Muath
PR:ADDRESS                       	Largo da Torre, 2829-516 Caparica, Portugal
PR:EMAIL                         	m.mousa@campus.fct.unl.pt
PR:PHONE                         	+971528637857
#STUDY
ST:STUDY_TITLE                   	Evaluation of the FASP protocol for a mass spectrometry-based multiomics
ST:STUDY_TITLE                   	analysis of a urine sample by GC-MS
ST:STUDY_SUMMARY                 	Integrative multi-omics analysis of biological specimens such as tissues and
ST:STUDY_SUMMARY                 	biofluids (e.g., plasma and urine) is a powerful approach for gaining
ST:STUDY_SUMMARY                 	comprehensive understanding of the complex biological systems as well as in the
ST:STUDY_SUMMARY                 	identification of disease biomarkers. The great majority of omics datasets
ST:STUDY_SUMMARY                 	collected thus far resulted from a single omic (e.g. proteomics, metabolomics,
ST:STUDY_SUMMARY                 	lipidomics and others) study, which represents a challenge for any subsequent
ST:STUDY_SUMMARY                 	multiomics integration analysis. Filter Aided Sample Preparation (FASP) is a
ST:STUDY_SUMMARY                 	rapid and well-established technique for facilitating bottom-up proteomics
ST:STUDY_SUMMARY                 	preparation. However, FASP has only been employed in proteomics analysis and its
ST:STUDY_SUMMARY                 	utility for simultaneously isolating other biomolecules remains largely
ST:STUDY_SUMMARY                 	unexplored. This study assesses the performance of FASP as a convenient protocol
ST:STUDY_SUMMARY                 	to isolate protein and metabolite fraction from the same urine sample. Here FASP
ST:STUDY_SUMMARY                 	based LC-MS/MS analysis resulted in the identification of 3163 non-redundant
ST:STUDY_SUMMARY                 	peptides, 957 of which were unique protein groups. In parallel, LC-Qtof-MS and
ST:STUDY_SUMMARY                 	GC-MS/MS analysis of metabolites fraction obtained from urine solvent based
ST:STUDY_SUMMARY                 	extraction, FASP filtrate, FASP residue (concentrated protein) detected 145
ST:STUDY_SUMMARY                 	metabolites by LC-MS and 139 metabolites by GC-MS. Our study demonstrates that
ST:STUDY_SUMMARY                 	the outcomes from FASP filtrate are comparable to those from solid phase
ST:STUDY_SUMMARY                 	extraction or FASP residue, in terms of both qualitative and quantitative
ST:STUDY_SUMMARY                 	analysis. Arguing that the proposed multiomics- FASP protocol should be
ST:STUDY_SUMMARY                 	considered for a multiomics single-step sample preparation analysis.
ST:INSTITUTE                     	Nova University of Lisbon
ST:DEPARTMENT                    	Department of Chemistry
ST:LABORATORY                    	LAQV-REQUIMTE
ST:LAST_NAME                     	Mousa
ST:FIRST_NAME                    	Muath
ST:ADDRESS                       	Largo da Torre, 2829-516 Caparica, Portugal
ST:EMAIL                         	m.mousa@campus.fct.unl.pt
ST:PHONE                         	+971528637857
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	Filtrate 01	Sample source:Urine | Factor:Metabolite peak Area	RAW_FILE_NAME(Raw Name)=Filtrate 01_16 May 2023_1.qgd
SUBJECT_SAMPLE_FACTORS           	-	Filtrate 02	Sample source:Urine | Factor:Metabolite peak Area	RAW_FILE_NAME(Raw Name)=Filtrate 02_17 May 2023_2.qgd
SUBJECT_SAMPLE_FACTORS           	-	Filtrate 03	Sample source:Urine | Factor:Metabolite peak Area	RAW_FILE_NAME(Raw Name)=Filtrate 03_17 May 2023_3.qgd
SUBJECT_SAMPLE_FACTORS           	-	Conc 01	Sample source:Urine | Factor:Metabolite peak Area	RAW_FILE_NAME(Raw Name)=Conc 01_17 May 2023_4.qgd
SUBJECT_SAMPLE_FACTORS           	-	Conc 02	Sample source:Urine | Factor:Metabolite peak Area	RAW_FILE_NAME(Raw Name)=Conc 02_17 May 2023_5.qgd
SUBJECT_SAMPLE_FACTORS           	-	Raw01	Sample source:Urine | Factor:Metabolite peak Area	RAW_FILE_NAME(Raw Name)=Raw01_18 May 2023_7.qgd
SUBJECT_SAMPLE_FACTORS           	-	Raw02	Sample source:Urine | Factor:Metabolite peak Area	RAW_FILE_NAME(Raw Name)=Raw02_18 May 2023_8.qgd
SUBJECT_SAMPLE_FACTORS           	-	Raw03	Sample source:Urine | Factor:Metabolite peak Area	RAW_FILE_NAME(Raw Name)=Raw03_18 May 2023_9.qgd
#COLLECTION
CO:COLLECTION_SUMMARY            	Urine sample was collected from a volunteer member of disease biomarker group at
CO:COLLECTION_SUMMARY            	the University of Sharjah. The participant gave informed consent for inclusion
CO:COLLECTION_SUMMARY            	before enrollment in this study. The sample were centrifuged 5000 x g to remove
CO:COLLECTION_SUMMARY            	the precipitated cells, the supernatant was transferred to new centrifuged tube
CO:COLLECTION_SUMMARY            	and frozen at -80℃ until it is needed.
CO:SAMPLE_TYPE                   	Urine
#TREATMENT
TR:TREATMENT_SUMMARY             	From each step, 100 µL of urine were diluted with 500 µL methanol, vortexed
TR:TREATMENT_SUMMARY             	for 30 s and centrifuged at 10,000 x g. from the supernatant, 500 µL were
TR:TREATMENT_SUMMARY             	transferred to 1.5 mL centrifuge tube and evaporated using centrifugal vacuum
TR:TREATMENT_SUMMARY             	concentrator until drying. The samples were derivatized by adding 100 µL of
TR:TREATMENT_SUMMARY             	N-Methyl-N-trimethylsilyltrifluoroacetamide (MSTFA) + 1% TMCS and 100 µL hexane
TR:TREATMENT_SUMMARY             	then incubated at 60°C for 30 min.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	From each step, 100 µL of urine were diluted with 500 µL methanol, vortexed
SP:SAMPLEPREP_SUMMARY            	for 30 s and centrifuged at 10,000 x g. from the supernatant, 500 µL were
SP:SAMPLEPREP_SUMMARY            	transferred to 1.5 mL centrifuge tube and evaporated using centrifugal vacuum
SP:SAMPLEPREP_SUMMARY            	concentrator until drying. The samples were derivatized by adding 100 µL of
SP:SAMPLEPREP_SUMMARY            	N-Methyl-N-trimethylsilyltrifluoroacetamide (MSTFA) + 1% TMCS and 100 µL hexane
SP:SAMPLEPREP_SUMMARY            	then incubated at 60°C for 30 min. The derivatized samples were filtered by 0.2
SP:SAMPLEPREP_SUMMARY            	µm PTFE membrane syringe filter and transferred to HPLC vials for GC-MS/MS
SP:SAMPLEPREP_SUMMARY            	analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	The GC oven temperature maintained at 100°C for 4 min increased to 320°C at
CH:CHROMATOGRAPHY_SUMMARY        	the rate of 4 °C/min and kept for 8 min to have a total run of 67 min. The
CH:CHROMATOGRAPHY_SUMMARY        	interface temperature was set at 280°C while the EI-MS ion source held at the
CH:CHROMATOGRAPHY_SUMMARY        	temperature of 200°C. MRM mode for a total of 475 organic acid metabolites were
CH:CHROMATOGRAPHY_SUMMARY        	operated by the triple quad mass detector
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Shimadzu GC-2010
CH:COLUMN_NAME                   	Phenomenex Zebron ZB-5 (30 m x 0.25 mm, 1 µm)
CH:SOLVENT_A                     	He
CH:SOLVENT_B                     	He
CH:FLOW_GRADIENT                 	The GC oven temperature maintained at 100°C for 4 min increased to 320°C at
CH:FLOW_GRADIENT                 	the rate of 4°C/min and kept for 8 min to have a total run of 67 min. The
CH:FLOW_GRADIENT                 	interface temperature was set at 280°C while the EI-MS ion source held at the
CH:FLOW_GRADIENT                 	temperature of 200°C. MRM mode for a total of 475 organic acid metabolites were
CH:FLOW_GRADIENT                 	operated by the triple quad mass detector
CH:FLOW_RATE                     	1.1 ml/min
CH:COLUMN_TEMPERATURE            	100°C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Shimazu TQ8040
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	EI-MS ion source held at the temperature of 200°C. MRM mode for a total of 475
MS:MS_COMMENTS                   	organic acid metabolites were operated by the triple quad mass detector
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak Area
MS_METABOLITE_DATA_START
Samples	Filtrate 01	Filtrate 02	Filtrate 03	Conc 01	Conc 02	Raw01	Raw02	Raw03
Factors	Sample source:Urine | Factor:Metabolite peak Area	Sample source:Urine | Factor:Metabolite peak Area	Sample source:Urine | Factor:Metabolite peak Area	Sample source:Urine | Factor:Metabolite peak Area	Sample source:Urine | Factor:Metabolite peak Area	Sample source:Urine | Factor:Metabolite peak Area	Sample source:Urine | Factor:Metabolite peak Area	Sample source:Urine | Factor:Metabolite peak Area
Hippuric acid	73422713	74978396	72238661	67182099	68195630	87226400	80705746	76072006
Glycerol	58130685	55660578	57541465	50517113	56530719	66284398	63718062	57867562
5-Oxoproline	48177552	50339147	48917172	43668535	45215106	59180257	56214490	52728485
Citric acid	36853078	40136593	37949097	37194470	41951195	53977245	49476187	46050946
Serine	32444349	38627051	34312253	35175232	37879342	49042299	45539955	40232792
Creatinine	44624883	35822394	36373422	30183153	33485284	48645586	41752037	31448159
Uric acid	35848113	41099467	37342405	39736355	42292537	47104487	50493670	40457525
Alanine	25936706	32289669	28269693	25052094	27190867	33508416	29386393	22368170
Sucrose	15206318	16156727	16494922	18668487	19433530	24343017	21309155	15887548
Glycolic acid	12479934	13140359	11905946	13552114	15406211	21172390	16787338	13267633
Mannitol	11409765	12942552	11556101	11694256	13845815	18278540	15552937	14508849
meso-Erythritol	9892079	10541539	9386466	9623947	10788768	15889367	13256091	12223587
Gluconic acid	8067569	8830871	7491095	8900739	10711092	15130541	12210523	6742388
Glycine	8457032	11257711	9312063	9672000	11710578	14445397	13351519	10288349
Isocitric acid	7912745	8795128	7973900	8575012	9433967	12944293	11142647	9524455
Arabitol	8227736	8535687	7885638	7889755	8791517	12881689	10961362	9879932
Inositol(2)	7438648	8509292	8108173	7873237	7822422	12802747	9165204	10070503
Threonic acid	6628033	7319700	6544492	6620481	7537213	11848187	9096282	6389357
Aconitic acid	5431877	5913603	5310064	5730551	6987681	10733572	9021095	7868322
Threonine	4691540	5899890	5069037	5355240	6693057	9153572	7526392	6108452
Valine	5316288	5684056	4959888	5699901	6261196	8817941	7465504	6012187
Lyxose-meto(1)	4458883	4647934	4050053	3793723	4597910	8038611	6341232	6565749
Galacturonic acid-meto(2)	4314746	4664465	4262549	4572471	5057755	7928942	6621702	5324499
2-Deoxy-glucose(1)	4974083	4666219	4472130	4801071	5196113	7915218	6885909	5600992
5-Aminovaleric acid	3039342	3736929	3432345	3151858	3642632	5732219	4828337	3802588
Vanilmandelic acid	3297652	3451660	3133945	2780751	3114964	5703712	4504710	5075071
S-Benzyl-Cysteine	3331045	3439635	3125368	2656261	3038495	5404078	4322952	3444736
4-Hydroxyphenylacetic acid	3000858	3245639	2949029	2637715	2862402	5037264	4203527	3566065
1,6-Anhydroglucose	3839227	3180202	3073432	2466564	2805211	4512039	3970086	3071892
Phenylalanine	2336151	2981061	2630403	2242592	2535161	4251177	3626020	3226970
3-Hydroxyisobutyric acid	2546838	2714632	2558127	1930713	2200197	3852523	3289481	3261723
4-Hydroxyproline	2415196	2877884	2579016	2332536	2501316	3811824	3317181	2968476
Citramalic acid	2024819	2215038	1945722	1819200	2049793	3803995	2924907	3401029
Galactose-meto(1)	1821819	2042425	1795710	1547207	1735942	3365151	2686319	2545927
Batyl alcohol	1632406	2105176	2124347	1728262	1903615	3116217	2769685	2040855
Leucine	1891571	2103150	2016119	1498427	1746978	2916335	2708997	2173729
Glucosamine(1)	1737195	1809970	1688747	1362396	1561048	2765154	2321466	1894244
Mannose-meto(1)	1793664	1990477	1734757	1613057	1731835	2729852	2682015	1560288
Acetylglycine	1141707	1415194	1235062	1540868	1346029	2683997	2205700	1864299
Cysteine	1243278	1410952	1285900	1130066	1278258	2633708	2160519	1788954
Glutamine	2650395	2745466	2567780	2478601	2425354	2583074	3302484	1641365
2-Hydroxyglutaric acid	1717783	1842288	1617361	1537160	1686117	2450279	2668661	1553813
5-Hydroxymethyl-2-furoic acid	1256598	1421725	1281222	1127357	1376780	2340439	2243194	1559498
Glucosamine(2)	1284397	1446916	1361074	1246757	1523818	2260835	2298602	1339171
2-Hydroxyhippuric acid	1160244	1267489	1175776	985519	1117681	2226287	1799657	1682395
Proline	1244031	1406516	1232088	1086445	1232866	2187669	1956744	1214586
Fructose-meto(2)	777157	1011232	887820	946997	1068182	2032812	1667185	1455720
Glutamic acid	985366	1144530	982711	876542	1078053	2015306	1674834	907335
3-Hydroxypropionic acid	1313757	1375604	1285239	1077005	1212090	1884171	1955348	1327649
Nicotinic acid	803598	1010962	817441	895327	1049623	1704488	1511542	706158
N-Acetylglutamine	660506	858249	781474	762859	851097	1506093	1265547	759139
3-Hydroxyisovaleric acid	818920	764294	886380	738483	802706	1492586	1138349	1638685
4-Hydroxyphenylpyruvic acid-meto	698952	826616	725597	755106	843537	1402169	1169605	852420
Glycerol 3-phosphate	790912	794667	791916	717144	809617	1357957	1169400	989017
Ethylmalonic acid	669071	714107	670067	599294	688591	1251193	1052247	675367
Adenine	459932	634328	530777	588042	645702	1169054	847319	971511
3-Aminoisobutyric acid	490878	667650	592670	525717	670920	1129287	884015	706051
Homovanillic acid	617411	663228	611017	607457	660975	1028128	872725	633600
Ribonolactone	444326	561160	425987	460164	515237	967539	785530	683727
2-Aminoadipic acid	411602	547862	471144	406076	493717	938435	774966	700372
Quinolinic acid	560262	566657	580697	491089	550069	905209	788964	572691
Catechol	448631	450732	466167	382251	439303	870796	721882	560765
Citric acid-d4	532485	591781	559404	511005	561212	864094	797473	520363
Kynurenic acid	363796	440404	420689	381304	433604	841493	690402	533473
Allose-meto(1)	297212	394234	374428	304096	364213	829051	639876	499518
Glyceric acid	485369	506868	449631	443606	491628	799158	730565	673592
Aspartic acid	419489	361723	358756	285756	328734	694439	597963	404334
Sarcosine	393317	436554	400905	387502	423918	667131	690314	359841
Histidinol	338469	307707	310526	242897	319022	607898	541279	424704
Dihydroxyacetone phosphate-meto(2)	304062	286398	283867	240026	290988	584747	518647	220266
Orotic acid	272480	295770	272881	240548	300474	571130	527133	0
Methylsuccinic acid	252915	271876	242860	266279	280539	545014	422297	411357
3-Hydroxyphenylacetic acid	259608	281872	255755	285434	290859	526827	436645	358127
Mesaconic acid	245374	270503	244179	217979	266888	488531	400863	372695
3-Hydroxybutyric acid	240426	265270	253259	227417	256618	426763	372061	276634
Cytosine	211231	248652	222177	218582	244723	426019	342862	286997
Glucose 6-phosphate-meto(1)	217499	248240	235893	207875	243173	411213	340792	203311
Octopamine	169199	235434	197855	203732	237261	410960	325530	291582
Mannose 6-phosphate-meto(1)	217473	250008	237745	242474	248259	402429	343055	334676
Tartaric acid	215222	233558	210026	249491	234027	393012	323038	307832
4-Hydroxybenzoic acid	239006	265577	270427	226017	263987	383362	372760	242011
Urocanic acid	167378	219150	217513	238042	230048	371812	315634	234928
2-Propyl-5-hydroxy-pentanoic acid	193307	210335	185943	184068	204662	331811	269266	225865
Pyrogallol	238601	245111	249110	211729	242054	312542	337912	145148
N-Acetylaspartic acid	233641	212215	189066	203840	226441	309446	273585	199657
Norvaline	152520	195153	177249	155023	200325	298567	250234	218556
Fumaric acid	153912	174688	154071	163301	188228	270097	228587	179598
Methylmalonic acid	149033	165000	137431	158653	179259	263589	213389	192357
Tagatose-meto(1)	159325	165167	150457	168454	184796	259568	217407	196955
Acetoacetic acid(1)	130041	156859	134678	153651	174154	222891	197704	168999
Glutaric acid	131788	148385	128239	144967	164646	219221	180496	153330
Azelaic acid	158298	164861	153886	155215	178564	217797	202376	133260
3-Hydroxyglutaric acid	134226	146761	130043	140579	157284	208304	179227	142554
Glycerol 2-phosphate	197630	189209	195337	179348	200068	201246	245381	170276
Ureidosuccinic acid	100369	132033	123806	118574	142460	164743	160183	143853
5-Methoxytryptamine	85662	117701	99073	96578	119009	152490	124135	113692
Ascorbic acid	110597	108766	96479	109443	116997	151702	123023	106640
Adipic acid	98779	104024	93648	97370	104630	148022	116215	99024
4-Aminobutyric acid	115376	95707	100688	87008	94587	138480	105379	105593
Glyoxylic acid-oxime	83977	91149	84099	74988	92561	124667	103140	110545
N-Acetyltyrosine	90584	97338	96237	93680	102883	122538	113533	90408
3-Methyladipic acid	79256	79196	73879	69065	88526	119632	100315	77105
Acetoacetic acid(2)	48035	67160	67447	43684	77547	114626	83227	86472
3-Hydroxyanthranilic acid	110145	124228	104647	104859	125867	109568	129173	55890
2-Ketoglutaric acid	59538	75685	67427	73984	81869	102659	87303	66147
Isobutyrylglycine	74177	75990	64453	84135	87638	102487	89984	95578
3-Methylglutaric acid	104747	119101	102380	106860	123083	96549	125643	46217
Allantoin	43832	56486	47100	55742	68490	93623	75750	70838
Suberic acid	66021	69656	63567	67280	79134	92782	83341	52748
2-Hydroxyisocaproic acid	66428	74971	68864	72216	80310	87002	84784	41446
3-Phenyllactic acid	58883	58211	53191	57377	69806	86177	78540	57463
Methionine	38665	50426	41050	48419	62428	78090	64260	53927
Dimethylglycine	43507	51112	44774	51930	63871	76992	66932	54791
Protocatechuic acid	52665	58285	58635	76102	71437	74626	80353	47263
5-Dehydroquinic acid-meto	61057	66618	63335	64407	74498	71929	81919	13325
Maleic acid	46276	53033	46636	59565	65634	66907	70833	31050
N-Acetylneuraminic acid	59585	47862	44744	49162	58854	61691	53513	40336
5'-Methylthioadenosine	50312	45366	48239	44487	51123	61680	51123	46253
Threo-b-hydroxyaspartic acid	41389	44450	40073	36487	47216	60763	50673	36769
Lactose-meto(2)	42024	42389	34624	46216	44863	49512	40176	34533
Pimelic acid	40500	43604	38076	42213	46521	48861	46280	29094
Margaric acid	55999	42578	48860	34724	46002	47207	44659	36240
Erythrose 4-phosphate-meto(2)	25771	31406	29908	30353	37247	41169	34038	27276
2-Methyl-3-hydroxybutyric acid(1)	32528	30145	29743	34141	34508	36826	32625	25345
Erythrose 4-phosphate-meto(1)	19492	28547	26280	24172	28789	35976	29082	25131
Isomaltose-meto(2)	28586	29198	30621	30130	32497	34822	29944	26866
1,5-Anhydro-glucitol	17589	19174	17798	15302	17490	26286	21089	17210
6-Phosphogluconic acid	17926	17557	16002	14757	16116	23381	19112	9728
2-Methylhippuric acid	16311	18387	17058	14584	16990	22585	20441	8853
Malic acid	15954	15815	13906	13257	15223	21465	17670	16862
Kynurenine	21236	27573	25570	20831	25691	21276	27599	41246
Dopa	8251	11087	9261	8812	10118	15412	13844	10285
Biotin	6011	8733	7681	8081	8780	15038	11639	10921
Coniferyl aldehyde-meto(1)	13666	14296	13272	11870	13044	14610	14828	14129
Anthranilic acid	7949	9783	8644	9727	9313	13828	12465	5087
2-Ketobutyric acid-meto(2)	7143	9692	8391	7749	9290	12586	12318	9475
Porphobilinogen	3901	5530	5369	7321	7441	10443	8247	7299
Succinylacetone-meto(4)	5136	6402	4754	7252	7660	8976	9505	8471
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
Hippuric acid
Glycerol
5-Oxoproline
Citric acid
Serine
Creatinine
Uric acid
Alanine
Sucrose
Glycolic acid
Mannitol
meso-Erythritol
Gluconic acid
Glycine
Isocitric acid
Arabitol
Inositol(2)
Threonic acid
Aconitic acid
Threonine
Valine
Lyxose-meto(1)
Galacturonic acid-meto(2)
2-Deoxy-glucose(1)
5-Aminovaleric acid
Vanilmandelic acid
S-Benzyl-Cysteine
4-Hydroxyphenylacetic acid
1,6-Anhydroglucose
Phenylalanine
3-Hydroxyisobutyric acid
4-Hydroxyproline
Citramalic acid
Galactose-meto(1)
Batyl alcohol
Leucine
Glucosamine(1)
Mannose-meto(1)
Acetylglycine
Cysteine
Glutamine
2-Hydroxyglutaric acid
5-Hydroxymethyl-2-furoic acid
Glucosamine(2)
2-Hydroxyhippuric acid
Proline
Fructose-meto(2)
Glutamic acid
3-Hydroxypropionic acid
Nicotinic acid
N-Acetylglutamine
3-Hydroxyisovaleric acid
4-Hydroxyphenylpyruvic acid-meto
Glycerol 3-phosphate
Ethylmalonic acid
Adenine
3-Aminoisobutyric acid
Homovanillic acid
Ribonolactone
2-Aminoadipic acid
Quinolinic acid
Catechol
Citric acid-d4
Kynurenic acid
Allose-meto(1)
Glyceric acid
Aspartic acid
Sarcosine
Histidinol
Dihydroxyacetone phosphate-meto(2)
Orotic acid
Methylsuccinic acid
3-Hydroxyphenylacetic acid
Mesaconic acid
3-Hydroxybutyric acid
Cytosine
Glucose 6-phosphate-meto(1)
Octopamine
Mannose 6-phosphate-meto(1)
Tartaric acid
4-Hydroxybenzoic acid
Urocanic acid
2-Propyl-5-hydroxy-pentanoic acid
Pyrogallol
N-Acetylaspartic acid
Norvaline
Fumaric acid
Methylmalonic acid
Tagatose-meto(1)
Acetoacetic acid(1)
Glutaric acid
Azelaic acid
3-Hydroxyglutaric acid
Glycerol 2-phosphate
Ureidosuccinic acid
5-Methoxytryptamine
Ascorbic acid
Adipic acid
4-Aminobutyric acid
Glyoxylic acid-oxime
N-Acetyltyrosine
3-Methyladipic acid
Acetoacetic acid(2)
3-Hydroxyanthranilic acid
2-Ketoglutaric acid
Isobutyrylglycine
3-Methylglutaric acid
Allantoin
Suberic acid
2-Hydroxyisocaproic acid
3-Phenyllactic acid
Methionine
Dimethylglycine
Protocatechuic acid
5-Dehydroquinic acid-meto
Maleic acid
N-Acetylneuraminic acid
Threo-b-hydroxyaspartic acid
Lactose-meto(2)
Pimelic acid
Margaric acid
Erythrose 4-phosphate-meto(2)
2-Methyl-3-hydroxybutyric acid(1)
Erythrose 4-phosphate-meto(1)
Isomaltose-meto(2)
1,5-Anhydro-glucitol
6-Phosphogluconic acid
2-Methylhippuric acid
Malic acid
Kynurenine
Dopa
Biotin
Coniferyl aldehyde-meto(1)
Anthranilic acid
2-Ketobutyric acid-meto(2)
Porphobilinogen
Succinylacetone-meto(4)
5'-Methylthioadenosine
METABOLITES_END
#END